PlantaeDB Logo
Login Sign-up

(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,13S,14S,17S)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID b786f451-5c41-4cdb-b2f3-9c293f589b54
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,13S,14S,17S)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H60O7/c1-20(2)22(14-17-36)7-6-21(3)26-10-11-27-25-9-8-23-18-24(12-15-34(23,4)28(25)13-16-35(26,27)5)41-33-32(40)31(39)30(38)29(19-37)42-33/h8,20-22,24-33,36-40H,6-7,9-19H2,1-5H3/t21-,22+,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34+,35+/m1/s1
InChI Key ACAOVKSOELBMIW-XPIIOIQYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H60O7
Molecular Weight 592.80 g/mol
Exact Mass 592.43390425 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.82
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,13S,14S,17S)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7987 79.87%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7597 75.97%
OATP2B1 inhibitior - 0.5737 57.37%
OATP1B1 inhibitior + 0.9042 90.42%
OATP1B3 inhibitior - 0.2190 21.90%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7477 74.77%
P-glycoprotein inhibitior + 0.6498 64.98%
P-glycoprotein substrate + 0.5490 54.90%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9275 92.75%
CYP2C9 inhibition - 0.8478 84.78%
CYP2C19 inhibition - 0.8826 88.26%
CYP2D6 inhibition - 0.9312 93.12%
CYP1A2 inhibition - 0.8660 86.60%
CYP2C8 inhibition + 0.5478 54.78%
CYP inhibitory promiscuity - 0.9213 92.13%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6739 67.39%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9396 93.96%
Skin irritation - 0.5940 59.40%
Skin corrosion - 0.9449 94.49%
Ames mutagenesis - 0.8570 85.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3680 36.80%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7932 79.32%
skin sensitisation - 0.8964 89.64%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8047 80.47%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.7363 73.63%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding - 0.5947 59.47%
Glucocorticoid receptor binding + 0.5675 56.75%
Aromatase binding + 0.5679 56.79%
PPAR gamma + 0.5399 53.99%
Honey bee toxicity - 0.7168 71.68%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9368 93.68%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.86% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.41% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.72% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.51% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.41% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.42% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.19% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.78% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.60% 93.56%
CHEMBL237 P41145 Kappa opioid receptor 86.31% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.38% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.34% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.71% 89.05%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.71% 89.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.15% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.00% 94.23%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 162985610
LOTUS LTS0049159
wikiData Q104908985